Table 1.

Molecular docking analysis of phytochemicals isolated from Croton dichogamus against HIV-1 reverse transcriptase (PDB: 1REV).

Ser. No.	Code	Name of phytochemicals	Binding energy (Kcal/mol)	Inhibition constant, Ki in uM
FDA approved drugs
1.	DLV	Delaviridine	−6.85	9.54
2.	NVP	Nevirapine	−5.65	72.21
3.	AZT	Zidovudine	−5.68	68.71
4.	ABC	Abacavir	−5.63	74.74
Phytochemicals isolated from C. dichogamus
5.	L12	Aleuritolic acid	−8.48	0.61
6.	L135	Crotoxide A	−7.73	2.12
7.	L292	Crothalimene A	−7.48	3.3
8.	L216	Crotodichogamoin B	−7.42	3.62
9.	L104	Crotonolide E	−7.31	4.42
10.	L136	Crotoxide B	−7.15	5.72
11.	L105	Furocrotinsulolide A	−6.92	8.43
12.	L293	Crothalimene B	−6.92	11.05
13.	L214	Depressin	−6.92	8.53
14.	L215	Crotodichogamoin A	−6.90	11.23
15.	L436	Cadalene	−6.77	10.9
16.	L140	Crotohaumanoxide	−6.76	8.41
17.	L441	4-patchoulene (cyperene)	−6.75	8.77
18.	L440	4-patchoulen-3-one (cyperotundone)	−6.64	13.53
19.	L443	15,16-Epoxy-5,13(16),14-ent-halimatriene-3-ol	−6.57	15.28
20.	L444	15,16-epoxy4(18),13(16),14-ent-clerodatrien-3a-ol (gbaninol)	−6.30	23.96
21.	L439	3β,4β,15,16-diepoxy-13(16),14-ent-clerodadiene-17,(12 S)-olide	−6.27	25.5
22.	L442	15,16-epoxy13(16),14-ent-clerodadien-3-one (trans-cascarillone)	−6.01	39.62
23.	L447	1(6),7,9-cadinatriene-4α,5β-diol (4α,5β-corocalanediol)	−6.00	39.79
24.	L320	1,3,5-cadinatriene-(7R,10 S)-diol	−5.87	50.13
25.	L437	6α-methoxy-patchoulan-4-ene (6a-methoxycyperene)	−5.6	78.12
26.	L438	3β,4β,15,16-diepoxy-13(16),14-clerodadiene	−5.49	95.32
27.	L446	15,16-epoxy-3β-hydroxy-5(10),13(16),14-ent-halimatriene-17,(12 S)-olide	−5.12	176.46
28.	L449	15,16-epoxy-3α-hydroxy-4(18),13(16),14-ent-clerodatrien-17,(12 S)-olide (crotonolide F)	−4.98	224.48

Abbreviations: ABC, abacavir; AZT, zidovudine; DLV, delaviridine; FDA, Food and Drug Administration; NVP, nevirapine.